2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid

C17H18FN5O2 — CID 166352496

IUPAC2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ncnc3[nH]c4cc(F)ccc4c23)CC1
InChIInChI=1S/C17H18FN5O2/c18-11-2-3-12-13(8-11)21-16-15(12)17(20-10-19-16)23-5-1-4-22(6-7-23)9-14(24)25/h2-3,8,10H,1,4-7,9H2,(H,24,25)(H,19,20,21)
InChIKeyNVLCWLAPBKACQG-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.85
Rot. Bonds3

About 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid

2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 166352496) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
PubChem CID166352496
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(c2ncnc3[nH]c4cc(F)ccc4c23)CC1
InChIInChI=1S/C17H18FN5O2/c18-11-2-3-12-13(8-11)21-16-15(12)17(20-10-19-16)23-5-1-4-22(6-7-23)9-14(24)25/h2-3,8,10H,1,4-7,9H2,(H,24,25)(H,19,20,21)
InChIKeyNVLCWLAPBKACQG-UHFFFAOYSA-N
XLogP1.85
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid with MolForge

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Related Compounds

1-[4-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]propan-2-ol
CID 166381783
methyl 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate
CID 166237857
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
2-[4-(2-cyano-4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
CID 63672554
N-tert-butyl-2-[4-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]-1,4-diazepan-1-yl]acetamide
CID 17437422
6-(7-bromo-9H-pyrimido[4,5-b]indol-4-yl)-8-fluoro-6-azaspiro[3.4]octane-8-carboxylic acid
CID 166352498
4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
CID 127024806
4-(azetidin-1-yl)-6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)-9H-pyrimido[4,5-b]indole
CID 137356284
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
2-[4-(6-fluoroquinolin-2-yl)piperazin-1-yl]acetic acid
CID 82166158
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
2-[4-(1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]acetic acid
CID 65270203

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid (CID 166352496) is 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(c2ncnc3[nH]c4cc(F)ccc4c23)CC1.
What is the InChIKey of 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is NVLCWLAPBKACQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-11-2-3-12-13(8-11)21-16-15(12)17(20-10-19-16)23-5-1-4-22(6-7-23)9-14(24)25/h2-3,8,10H,1,4-7,9H2,(H,24,25)(H,19,20,21).
What are the key properties of 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 343.36 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 166352496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).